(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid

C20H16N2O4S2 — CID 7657258

About (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid

(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid (PubChem CID 7657258) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
• PubChem CID: 7657258
• Molecular Formula: C20H16N2O4S2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.06
• IUPAC Name: (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
• SMILES: CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](C(=O)O)c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C20H16N2O4S2/c1-22-18(24)15(28-20(22)27)11-12-7-9-14(10-8-12)17(23)21-16(19(25)26)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,21,23)(H,25,26)/b15-11+/t16-/m1/s1
• InChIKey: XQZCIJQDAOKYPZ-RBFDBLARSA-N
• XLogP: 3.07
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid?

The IUPAC name of (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid (CID 7657258) is (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid is CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](C(=O)O)c3ccccc3)cc2)SC1=S.

What is the InChIKey of (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid?

The InChIKey is XQZCIJQDAOKYPZ-RBFDBLARSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-22-18(24)15(28-20(22)27)11-12-7-9-14(10-8-12)17(23)21-16(19(25)26)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,21,23)(H,25,26)/b15-11+/t16-/m1/s1.

What are the key properties of (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid?

(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid has a molecular weight of 412.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 7657258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).